1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide

C31H31FN6O2 — CID 70803775

About 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide

1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide (PubChem CID 70803775) has the molecular formula C31H31FN6O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 70803775
• Molecular Formula: C31H31FN6O2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.25
• IUPAC Name: 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide
• SMILES: CC(c1ccc(F)cc1)n1cc(C(=O)Nc2c[nH]c(=O)c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c2)cn1
• InChI: InChI=1S/C31H31FN6O2/c1-20(22-6-8-25(32)9-7-22)38-19-24(16-34-38)30(39)35-26-15-27(31(40)33-17-26)29-14-23-13-21(5-10-28(23)36-29)18-37-11-3-2-4-12-37/h5-10,13-17,19-20,36H,2-4,11-12,18H2,1H3,(H,33,40)(H,35,39)
• InChIKey: ATQVEWFVMHSRPN-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 98.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide (CID 70803775) is 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide is CC(c1ccc(F)cc1)n1cc(C(=O)Nc2c[nH]c(=O)c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c2)cn1.

What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide?

The InChIKey is ATQVEWFVMHSRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2/c1-20(22-6-8-25(32)9-7-22)38-19-24(16-34-38)30(39)35-26-15-27(31(40)33-17-26)29-14-23-13-21(5-10-28(23)36-29)18-37-11-3-2-4-12-37/h5-10,13-17,19-20,36H,2-4,11-12,18H2,1H3,(H,33,40)(H,35,39).

What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide?

1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)ethyl]-N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 70803775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).